2-(3-oxo-1,4-diazepan-1-yl)cyclobutane-1-carboxylic acid

C10H16N2O3 — CID 80996704

IUPAC2-(3-oxo-1,4-diazepan-1-yl)cyclobutane-1-carboxylic acid
SMILESO=C1CN(C2CCC2C(=O)O)CCCN1
InChIInChI=1S/C10H16N2O3/c13-9-6-12(5-1-4-11-9)8-3-2-7(8)10(14)15/h7-8H,1-6H2,(H,11,13)(H,14,15)
InChIKeyUWKJMBDPNFLDHY-UHFFFAOYSA-N
MW212.25 g/mol
LogP-0.33
Rot. Bonds2

About 2-(3-oxo-1,4-diazepan-1-yl)cyclobutane-1-carboxylic acid

2-(3-oxo-1,4-diazepan-1-yl)cyclobutane-1-carboxylic acid (PubChem CID 80996704) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 2-(3-oxo-1,4-diazepan-1-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-oxo-1,4-diazepan-1-yl)cyclobutane-1-carboxylic acid
PubChem CID80996704
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name2-(3-oxo-1,4-diazepan-1-yl)cyclobutane-1-carboxylic acid
SMILESO=C1CN(C2CCC2C(=O)O)CCCN1
InChIInChI=1S/C10H16N2O3/c13-9-6-12(5-1-4-11-9)8-3-2-7(8)10(14)15/h7-8H,1-6H2,(H,11,13)(H,14,15)
InChIKeyUWKJMBDPNFLDHY-UHFFFAOYSA-N
XLogP-0.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyclopentyl-1,4-diazepan-2-one
CID 117005235
1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylic acid
CID 75987984
4-(4-hydroxypyrrolidin-3-yl)-1,4-diazepan-2-one
CID 65360905
1,2,3,5,6,7,8,8a-octahydroindolizine-1-carboxylic acid
CID 82653045
2-(3-hydroxypiperidin-1-yl)cyclobutane-1-carboxylic acid
CID 80996172
1-azabicyclo[4.2.0]octane-7-carboxylic acid
CID 82651829
2-(2-oxoimidazolidin-1-yl)cyclopentane-1-carboxylic acid
CID 64815504
2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)cyclobutane-1-carboxylic acid
CID 80997151
2-(2-oxoimidazolidin-1-yl)cyclohexane-1-carboxylic acid
CID 64815698
4-[4-(methylamino)cyclohexyl]-1,4-diazepan-2-one
CID 114763400
2-(4-hydroxypiperidin-1-yl)cyclobutane-1-carboxylic acid
CID 80997459
3-(3-oxopiperazine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 103549664

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1,4-diazepan-1-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 2-(3-oxo-1,4-diazepan-1-yl)cyclobutane-1-carboxylic acid (CID 80996704) is 2-(3-oxo-1,4-diazepan-1-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-(3-oxo-1,4-diazepan-1-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-(3-oxo-1,4-diazepan-1-yl)cyclobutane-1-carboxylic acid is O=C1CN(C2CCC2C(=O)O)CCCN1.
What is the InChIKey of 2-(3-oxo-1,4-diazepan-1-yl)cyclobutane-1-carboxylic acid?
The InChIKey is UWKJMBDPNFLDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c13-9-6-12(5-1-4-11-9)8-3-2-7(8)10(14)15/h7-8H,1-6H2,(H,11,13)(H,14,15).
What are the key properties of 2-(3-oxo-1,4-diazepan-1-yl)cyclobutane-1-carboxylic acid?
2-(3-oxo-1,4-diazepan-1-yl)cyclobutane-1-carboxylic acid has a molecular weight of 212.25 g/mol, XLogP of -0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1,4-diazepan-1-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 80996704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).